Canonical Smiles : COC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)OS(=O)(=O)O)O
Inchi Key : YCLRZPRGSLQMFZ-UHFFFAOYSA-N
IUPAC : [4-(5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl)phenyl] hydrogen sulfate
Pubchem ID : 131753206
Smiles : COc1c(O)cc2occ(-c3ccc(OS(=O)(=O)O)cc3)c(=O)c2c1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 380.02
Volume : 336.152
Density : 1.13
nHA : 9
nHD : 3
nRot : 4
nRing : 3
Max Ring : 10
nHet: 10
fChar : 0
nRig : 20
Flexibility : 0.2
Stereo Centers : 0
TPSA : 143.5
logS : -2.754
logP: 0.715
logD7.4 : 1.368
ABSORPTION
Caco-2 Permeability : -5.152
MDCK Permeability : 0.0000102872
Pgp-inhibitor : 0.501
Pgp-substrate : 0.001
HIA : 0.334
F20% : 0.409
F30% : 0.041
DISTRIBUTION
PPB : 0.993072
VD : 0.336
BBB Penetration : 0.002
Fu : 0.00942583
METABOLISM
CYP 1A2 inhibitor : 0.692
CYP 1A2 substrate : 0.763
CYP 2C19 inhibitor : 0.099
CYP 2C19 substrate : 0.054
CYP 2C9 inhibitor : 0.599
CYP 2C9 substrate : 0.88
CYP 2D6 inhibitor : 0.254
CYP 2D6 substrate : 0.285
CYP 3A4 inhibitor : 0.094
CYP 3A4 substrate : 0.053
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MEDICINAL CHEMISTRY
QED : 0.579
SAscore : 2.622
Fsp : 0.062
MCE-18 : 21
NPscore : 1.323
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 4
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.03
H-HT : 0.82
DILI : 0.604
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.474
FDAMDD : 0.78
Skin Sensitization : 0.285
Carcinogencity : 0.86
Eye Corrosion : 0.007
Eye Irritation : 0.833
Respiratory Toxicity : 0.679
Bioconcentration Factor : 0.827
IGC50 : 3.899
LC50FM : 4.773
LC50DM : 6.235
NR-AR : 0.003
NR-AR-LBD: 0.018
NR-AhR : 0.917
NR-Aromatase : 0.014
NR-ER : 0.856
NR-ER-LBD : 0.374
NR-PPAR-gamma : 0.712
SR-ARE : 0.789
SR-ATAD5 : 0.683
SR-HSE : 0.042
SR-MMP : 0.805
SR-p53 : 0.614
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 7
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.224
t1/2 : 0.292
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